1-ethyl-3-(isoquinolin-5-yl)-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 461179
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1ccnc2)CC1CCCCO1
• InChI: InChI=1S/C18H23N3O2/c1-2-21(13-15-7-3-4-11-23-15)18(22)20-17-8-5-6-14-12-19-10-9-16(14)17/h5-6,8-10,12,15H,2-4,7,11,13H2,1H3,(H,20,22)
• InChIKey: SCXVNAMQOPFJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(isoquinolin-5-yl)-1-(oxan-2-ylmethyl)urea
• IUPAC Traditional name: 1-ethyl-3-(isoquinolin-5-yl)-1-(oxan-2-ylmethyl)urea
• Synonyms: N-ethyl-N'-isoquinolin-5-yl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.724739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2592723
• LogD (pH = 7.4): 2.3157485
• Log P: 2.3165329
• Molar Refractivity: 91.2887 cm^3
• Polarizability: 35.81298 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.04
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4